1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid

C10H12F6O4S — CID 58445711

IUPAC1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(C1CC2CC(O)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O4S/c11-9(12,13)8(10(14,15)16,21(18,19)20)6-2-4-1-5(6)7(17)3-4/h4-7,17H,1-3H2,(H,18,19,20)
InChIKeyMFDFFFLXTGSFFF-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.14
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid (PubChem CID 58445711) has the molecular formula C10H12F6O4S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
PubChem CID58445711
Molecular FormulaC10H12F6O4S
Molecular Weight342.26 g/mol
Exact Mass342.04
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
SMILESO=S(=O)(O)C(C1CC2CC(O)C1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O4S/c11-9(12,13)8(10(14,15)16,21(18,19)20)6-2-4-1-5(6)7(17)3-4/h4-7,17H,1-3H2,(H,18,19,20)
InChIKeyMFDFFFLXTGSFFF-UHFFFAOYSA-N
XLogP2.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid with MolForge

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Related Compounds

[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 58021743
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445776
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445779
1,1,2,2-Tetrafluoro-2-(5-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 58445780
1,1,2,2-Tetrafluoro-2-(5-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402373
1,1,2,2-Tetrafluoro-2-(5-propan-2-ylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402540
1,1,2,2-Tetrafluoro-2-(6-hexylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonic acid
CID 87402548

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid (CID 58445711) is 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid is O=S(=O)(O)C(C1CC2CC(O)C1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid?
The InChIKey is MFDFFFLXTGSFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O4S/c11-9(12,13)8(10(14,15)16,21(18,19)20)6-2-4-1-5(6)7(17)3-4/h4-7,17H,1-3H2,(H,18,19,20).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid has a molecular weight of 342.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid is sourced from PubChem (CID 58445711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).